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Table 4 Number of of compounds and number of descriptors generated for the different data sets and molecular descriptors

From: Evaluating parameters for ligand-based modeling with random forest on sparse data sets

  Data sets
sr-mmp nr-ahr nr-er cas N6512
Morgan fingerprints
#Compounds 6299 5647 5858 6509
Radius 1 3352 3525 3350 2935
Radius 2 21,542 23,695 21,974 19,131
Radius 3 49,764 55,725 51,200 48,325
Molecular signatures
#Compounds\(^{{\hbox {a}}}\) 6193 5546 5761 6396
Height 1–1 504 514 487 405
Height 1–2 7524 8021 7547 6758
Height 1–3 33,237 36,601 33,900 31,581
  1. \(^{{\hbox {a}}}\)Number of compounds for molecular signatures are lower because the algorithm couldn’t generate descriptors for some compounds